Thermodynamic Data

1. Front Matter

   Pages i-xiii

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2. Computer Simulations of Aqueous Fluids at High Temperatures and Pressures

   • A. G. Kalinichev, K. Heinzinger

   Pages 1-59

3. Estimating Thermodynamic Properties by Molecular Dynamics Simulations: The Properties of Fluids at High Pressures and Temperatures

   • D. G. Fraser, K. Refson

   Pages 60-78

4. Equations of State of Fluids at High Temperature and Pressure (Water, Carbon Dioxide, Methane, Carbon Monoxide, Oxygen, and Hydrogen)

   • A. B. Belonoshko, S. K. Saxena

   Pages 79-97

5. Thermodynamic Properties of Minerals: Macroscopic and Microscopic Approaches

   • P. Richet, P. Gillet, G. Fiquet

   Pages 98-131

6. Thermodynamics of Silicate Melts: Configurational Properties

   • P. Richet, D. R. Neuville

   Pages 132-161

7. Crystal Chemical and Energetic Characterization of Solid Solution

   • V. S. Urusov

   Pages 162-193

8. A Structure Energy Model for C2/c Pyroxenes in the System Na-Mg-Ca-Mn-Fe-Al-Cr-Ti-Si-O

   • G. Ottonello, A. Della Giusta, A. Dal Negro, F. Baccarin

   Pages 194-238

9. Practical Problems in Calculating Thermodynamic Functions for Crystalline Substances from Empirical Force Fields

   • C. M. Gramaccioli, T. Pilati

   Pages 239-263

10. Predictions of the Entropies of Molecules and Condensed Matter

    • M. Blander, C. R. Stover

    Pages 264-271

11. Systematics of Bonding Properties and Vibrational Entropy in Compounds

    • G. Grimvall, A. Fernández Guillermet

    Pages 272-282

12. Phonon Density of States and Thermodynamic Properties of Minerals

    • Subrata Ghose, Narayani Choudhury, S. L. Chaplot, K. R. Rao

    Pages 283-314

13. Thermal Expansion Studies of (Mg,Fe)2SiO4-Spinels Using Synchrotron Radiation

    • L. C. Ming, M. H. Manghnani, Y. H. Kim, S. Usha-Devi, J.-A. Xu, E. Ito

    Pages 315-334

14. Back Matter

    Pages 335-367

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With the rapid development of fast processors, the power of a mini-super­ computer now exists in a lap-top box. Quite sophisticated techniques are be­ coming accessible to geoscientists, thus making disciplinary boundaries fade. Chemists and physicists are no longer shying away from computational mineral­ ogical and material science problems "too complicated to handle." Geoscientists are willing to delve into quantitative physico-chemical methods and open those "black boxes" they had shunned for several decades but with which had learned to live. I am proud to present yet another volume in this series which is designed to break the disciplinary boundaries and bring the geoscientists closer to their chemist and physicist colleagues in achieving a common goal. This volume is the result of an international collaboration among many physical geochemists (chemists, physicists, and geologists) aiming to understand the nature of material. The book has one common theme: namely, how to determine quantitatively through theory the physico-chemical parameters of the state of a solid or fluid.

• chemical reaction
• kinetics
• mineral
• petrology

• Planetary Geochemistry Program Institute of Geology, Uppsala University, Uppsala, Sweden

  Surendra K. Saxena

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